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CHEMDIV-ZINC06720698

 MMsINC code: MMs01000033
Type: Neutral
Formula: C24H23N5O2
SMILES:   o1cccc1CNC(=O)c1c2c(cccc2)c(nc1)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C24H23N5O2/c30-24(27-16-18-6-5-15-31-18)21-17-26-23(20-8-2-1-7-19(20)21)29-13-11-28(12-14-29)22-9-3-4-10-25-22/h1-10,15,17H,11-14,16H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.481 g/mol  logS: -4.8326  SlogP: 3.7458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428057  Sterimol/B1: 2.47897  Sterimol/B2: 3.37737  Sterimol/B3: 3.8547
  Sterimol/B4: 10.131  Sterimol/L: 20.3506 
 
 Surface and Volume Properties
  Accessible surface: 706.563  Positive charged surface: 467.087  Negative charged surface: 231.41  Volume: 394.875
  Hydrophobic surface: 615.709  Hydrophilic surface: 90.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.